void writePDB(double* geomData, char* fileName_PDB) {
const char* inpFile = "writePDB.inp";
const char* mainoutFile = "main_out.MetPDB";
const char* logFile = "log";
const char* errorFile = "err";
// write the configuration file used for ECEPP/3 model engine
ofstream outFile(inpFile, ios::out);
outFile << "$CNTRL" << endl;
outFile << "runtyp = energy" << endl;
outFile << "PRINT_CART" << endl;
outFile << "OUTFORMAT = PDB" << endl;
outFile << "FILE = ";
outFile << fileName_PDB << endl;
outFile << "res_code= one_letter" << endl;
outFile << "$END" << endl << endl;
outFile << "$SEQ" << endl;
outFile << "H" << endl;
outFile << "YGGFM" << endl;
outFile << "O" << endl;
outFile << "$END" << endl;
outFile << "$GEOM" << endl << endl;
for(int i=0; i<6;i++) {
outFile << setw(8) // 设定field宽度
<< setprecision(3) // 设置小数位置
<< setiosflags(ios::showpoint) // keep trailing 0s
<< setiosflags(ios::fixed) // 使用这些设置
<< geomData[i];
}
outFile << endl;
for(i=6; i<9;i++) {
outFile << setw(8) // 设定field宽度
<< setprecision(3) // 设置小数位置
<< setiosflags(ios::showpoint) // keep trailing 0s
<< setiosflags(ios::fixed) // 使用这些设置
<< geomData[i];
}
outFile << endl;
for(i=9; i<12;i++) {
outFile << setw(8) // 设定field宽度
<< setprecision(3) // 设置小数位置
<< setiosflags(ios::showpoint) // keep trailing 0s
<< setiosflags(ios::fixed) // 使用这些设置
<< geomData[i];
}
outFile << endl;
for(i=12; i<17;i++) {
outFile << setw(8) // 设定field宽度
<< setprecision(3) // 设置小数位置
<< setiosflags(ios::showpoint) // keep trailing 0s
<< setiosflags(ios::fixed) // 使用这些设置
<< geomData[i];
}
outFile << endl;
for(i=17; i<24;i++) {
outFile << setw(8) // 设定field宽度
<< setprecision(3) // 设置小数位置
<< setiosflags(ios::showpoint) // keep trailing 0s
<< setiosflags(ios::fixed) // 使用这些设置
<< geomData[i];
}
outFile << endl;
outFile << endl;
outFile << "$END" << endl;
outFile.flush();
outFile.close();
system("i.bat ENERGY writePDB MetPDB x x 1>> log 2> err");
ofstream outFile1(inpFile, ios::out);
outFile1.flush();
outFile1.close();
ofstream outFile2(mainoutFile, ios::out);
outFile2.flush();
outFile2.close();
ofstream outFile3(logFile, ios::out);
outFile3.flush();
outFile3.close();
ofstream outFile4(errorFile, ios::out);
outFile4.flush();
outFile4.close();
}
// Initialize method
void
ConvDiff_PDE::initialize()
{
// Verify we have only one dependent problem and that it is of the appropriate type
if( 1 < depProblems.size() )
{
std::string msg = "ERROR: ConvDiff_PDE::initialize : Problem \"" + myName
+ "\" depends on more than one other problem.";
throw msg;
}
GenericEpetraProblem & depProb = myManager->getProblem( depProblems[0] );
depProbPtr = dynamic_cast<ConvDiff_PDE *>(&depProb);
if( NULL == depProbPtr )
{
std::string msg = "ERROR: ConvDiff_PDE::initialize : Dependent problem \""
+ depProb.getName() + "\" is not of type ConvDiff_PDE.";
throw msg;
}
// Determine relative location of coupling interface
if( (*xptr)[0] < depProbPtr->getMesh()[0] )
myInterface = RIGHT;
else
myInterface = LEFT;
// Set exact interface temperature accordingly
if( LEFT == myInterface )
T1_exact = Tleft ;
else
T1_exact = Tright;
// Choose appropriate element and nodes for interfacial BC enforcement
int OverlapNumMyNodes = OverlapMap->NumMyElements(); // this may break in parallel
if( LEFT == myInterface )
{
interface_elem = 0 ;
local_node = 0 ;
interface_node = 0 ;
opposite_node = OverlapNumMyNodes - 1 ;
dirScale = 1.0 ;
}
else
{
interface_elem = OverlapNumMyNodes - 2 ;
local_node = 1 ;
interface_node = OverlapNumMyNodes - 1 ;
opposite_node = 0 ;
dirScale = -1.0 ;
}
// Use this method to compute and output the analytic solution and its first derivative
exactSolution = Teuchos::rcp( new Epetra_Vector(*initialSolution) );
dTdx = Teuchos::rcp( new Epetra_Vector(*initialSolution) );
Epetra_Vector & x = *xptr;
if( 1.e-20 < fabs(peclet) )
{
for( int i = 0; i < NumMyNodes; ++i )
{
(*exactSolution)[i] = (T1_exact - Tleft*exp(peclet) + (Tleft - T1_exact)*exp(peclet*(x[i]-xmin))) /
( 1.0 - exp(peclet) );
(*dTdx )[i] = peclet * (Tleft - T1_exact)*exp(peclet*(x[i]-xmin)) /
( 1.0 - exp(peclet) );
}
}
else
{
for( int i = 0; i < NumMyNodes; ++i )
{
(*exactSolution)[i] = (Tright - T1_exact)*(x[i] - xmax) + Tright ;
(*dTdx )[i] = Tright - T1_exact ;
}
}
ostringstream sval;
sval << myId << flush;
std::string fileName1 = "analytic_" + sval.str();
std::string fileName2 = "dTdx_" + sval.str();
std::ofstream outFile1(fileName1.c_str());
std::ofstream outFile2(fileName2.c_str());
if( !outFile1 || !outFile2 )
{
std::string msg = "ERROR: Could not open one of files \"" + fileName1 + "\"" + " or \""
+ fileName2 + "\"";
throw msg;
}
for( int i = 0; i < NumMyNodes; ++i )
{
outFile1 << i << " " << x[i] << " " << (*exactSolution)[i] << std::endl;
outFile2 << i << " " << x[i] << " " << (*dTdx )[i] << std::endl;
}
}